Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
s26
Q9NSY1
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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DLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYP...
3CAV_1_k12
1
-11.4
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s182
Q01738
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3NXT_2_k12
1
-10.3
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176
P42556
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4HUC_1_k12
0
-2.2
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Q8TF76
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6BTI_1_k12
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444205
P00178
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4V3E_1_k12
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119
O31680
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][NH0][Branch1][C][H][H]
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4EUO_2_k12
2
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176
P15121
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5VMA_4_k12
0
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174
P29400
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6WKU_5_k12
0
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71769164
P27918
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4UVZ_1_k12
1
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174
P07550
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6G2M_2_k12
0
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753
O34453
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4UGO_3_k12
0
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174
P0DSE2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7YQF_1_k12
0
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62551
Q9JUV5
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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2YK5_2_k12
0
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439168
P00362
[OH0][Branch1][#Branch2][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][Ring1][CH1][=OH0][OH0][H]
O=C[C@H](O)COP(=O)(O)O
AdVaKeVeGeIeNeGaFcGpRlIqGnRlNlVlFvRlAlAvLvKpNpPpDlIyEdVyVaAeVyNeDaLaTdDfAqNvTvLsAqHvLcLsKqYaDpSpVqHpGgRgLrDpAwEdVwSdVdNdGdNrNwLiVaVtNnGnKhEtIhIhVyKhAyEdRpDqPlElNpLpAlWcGqEvIvGnVhDaIeVyVeEySpTnGvRpFqTqKeRvEvDrAqAcKsHpLvEnAsGhAhKqKaVyIeIdSlAePhAhKhNpEaDqIaTeIdVaMpGlVqNpQpDvKpYdDdPlKvArHhHrVyIySyNpAhSaClTlTlNlCaLpAlPnFlAv...
AVKVGINGFGRIGRNVFRAALKNPDIEVVAVNDLTDANTLAHLLKYDSVHGRLDAEVSVNGNNLVVNGKEIIVKAERDPENLAWGEIGVDIVVESTGRFTKREDAAKHLEAGAKKVIISAPAKNEDITIVMGVNQDKYDPKAHHVISNASCTTNCLAPFAKVLHEQFGIVRGMMTTVHSYTNDQRILDLPHKDLRRARAAAESIIPTTTGAAKAVALVLPELKGKLNGMAMRVPTPNVSVVDLVAELEKEVTVEEVNAALKAAAEGELKGILAYSEEPLVSRDYNGSTVSSTIDALSTMVIDGKMVKVVSWYDNETGYSH...
3CMC_3_k12
0
-4.7
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444205
P19549
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
PdVdWwKdDfAdDdTdTqLkFaCkAeSfDpAqKdApYpEdTqEaVlHqNsVvWlAcTvHvAgChVhPhTpDdPpNdPwQdEkIaHwLdEpNqVdTkEdNwFfNaMlWvKpNaNvMvVlEvQnMvHvEvDsIvIvSvLsWcDvQpSpLaQdPfCcVwKdLdTfGdGpSdViIdKgQdAdCgPdKaIgSfFyDdPwIwPfImHkYiCfTdPdApGqYkVwIkLkKfCaNdDdKlNqFdNqGqTgGtPmCgKrNtViSiSiVtQgCiTdHtGgIaKtPlVwVdSkTfQfLfLqLwNpGgSdLaArEqEdEaIwIhIwRhSwEp...
PVWKDADTTLFCASDAKAYETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMHEDIISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHTFNCRGEFFYCNTTQLFNNTCIGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRPGG...
6ONH_1_k12
0
-4.8
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174
Q9U6Y3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdLfReIeGeIeVeGdGlGfIlSlGrVlAlLlAqLlEqLlCvRvYfSpHvIyQdVaQaLyFeEyAdAdPdAdFdGlEqVcGaAqGaVfSwFaGfPlNlAqVvRvAlIcVvGlLsGvLnGvEvAlYqLvQvVfAkDwRaTfSdEpPpWqErDfVwWqFaEfWeRaRaGqSaDaArSdYgLlGaAtTaIgArPpGpVhGhQtSiShVgHhRrAvDsFsIsDvAsLsVvTvHsLrPdEpGpIrAyQdFyGpKwRdAwTdQdVwEdQdQdGdGqEkViQwVtLaFiTpDvGgTdEiYdRiCtDnLaLyIeGfAaDhGaIqKqSt...
GLRIGIVGGGISGVALALELCRYSHIQVQLFEAAPAFGEVGAGVSFGPNAVRAIVGLGLGEAYLQVADRTSEPWEDVWFEWRRGSDASYLGATIAPGVGQSSVHRADFIDALVTHLPEGIAQFGKRATQVEQQGGEVQVLFTDGTEYRCDLLIGADGIKSALRSHVLEGQGLAPQVPRFSGTCAYRGMVDSLHLREAYRAHGIDEHLVDVPQMYLGLDGHILTFPVRNGGIINVVAFISDRSEPKPTWPADAPWVREASQREMLDAFAGWGDAARALLECIPAPTLWALHDLAELPGYVHGRVVLIGDAAHAMLPHQGAG...
6BZ5_1_k12
0
-2.6
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56638327
Q45399
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][SH0][SH0][CH2][CH2][OH0][H]
OCCSSC(CO)CO
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAACNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKNL
2A4T_1_k12
0
-2.8
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s1027
Q16539
[CH2][Branch1][=N][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][N@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1]
OS(O)(O)CCC[NH+]1CCOCC1
EdPdVaNqQqFdTdGdYwLdKpLlTdDvNaVeAtIeKdCqVdDqIlVqKvEvAlQvSvAhNqPhMqVeIeVeNaAaAaNaIqHqLrKpHqGdGdGdVrAsGvAvLqNcKvAsTlNvGnApMsQvKvEvSsDnDvYvIcKvLvNpGnPtLdTdVaGlGdSwCdLwLaSaGsHrNpLrAhKrKiCyLiHyVfVyGhPaNqLvNvAvGvEgDdInQvLsLlKlAsArYlElNvFvNqSvQdDqIeLyLeAyPeLqLhScAcGdInFsGdAdKpPsLvQvSsLvQvVsCnVvQvTrVdRpThQrVyYyIyAyVhNnDdKpAvLv...
EPVNQFTGYLKLTDNVAIKCVDIVKEAQSANPMVIVNAANIHLKHGGGVAGALNKATNGAMQKESDDYIKLNGPLTVGGSCLLSGHNLAKKCLHVVGPNLNAGEDIQLLKAAYENFNSQDILLAPLLSAGIFGAKPLQSLQVCVQTVRTQVYIAVNDKALYEQVVMDYLDNLKPVNQFTGYLKLTDNVAIKCVDIVKEAQSANPMVIVNAANIHLKHGGGVAGALNKATNGAMQKESDDYIKLNGPLTVGGSCLLSGHNLAKKCLHVVGPNLNAGEDIQLLKAAYENFNSQDILLAPLLSAGIFGAKPLQSLQVCVQTVR...
8CB3_1_k12
2
-6.7
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25380
P09874
[C@@H1][Branch1][=Branch2][CH2][CH2][CH2][NH0][Branch1][C][CH3][CH3][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring2][Ring1][Branch1][Ring1][=Branch1]
CN(C)CCCC1c2ccccc2CCc2ccccc21
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MKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVN...
5HA9_2_k12
1
-9.7
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176
P9WPP1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQA...
6PMV_2_k12
0
-3
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10471037
P00374
[CH2][Branch1][P][CH2][CH0][Branch1][N][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3][=OH0][NH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][C@@H1][Branch1][O][C@@][Branch1][C][CH3][Branch1][C][CH3][CH2][OH0][H][OH0][H][H]
CCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
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FPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYA...
3SMS_2_k12
2
-5.3
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8172
P37095
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6OAD_1_k12
0
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8117
Q5R651
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8P1H_2_k12
0
-3.1
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444205
P06820
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1IVC_3_k12
0
-4.6
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174
P00431
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7B98_1_k12
0
-3
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s590
P0C0Y9
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CO[C@@H]1C(=O)C(C)=C(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC=C(C)CCCC(C)C)C(=O)[C@@H]1OC
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2UXM_7_k12
2
-6.8
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74391555
Q5R1W2
[CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch2][Ring1][O][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][N][NH0][Branch1][C][H][NH0][Ring2][Ring1][Branch2][CH0][=Branch1][C][=SH0][NH0][Branch1][C...
NC1NC(Nc2ccc(S(N)(=O)=O)cc2)NN1C(=S)Nc1c(F)cccc1F
YdEvHaVeTdReDdLdNdPpEcDvFfWkEaIfIpGaEwLdGaDaGdAdFqGgKtVwYtKwAiQaNgKpEpTpSrVfLiAwAtAkKdVkIgDaTaKpSdEdEvEcLvEvDlYqMvVvEqIlDcIvLqAdSpCdDdHdPpNqIaVwKhLwLpDgAwFyYcYdEpNrNiLiWiItLtIiEhFdCaAvGlGaAfVqDlAvVlMcLvEvLvEvRhPfLaTaElSvQlIlQlVqVlClKlQsTvLlDvAvLlNvYvLcHvDvNqKlIkIaHqRpDdLdKaArGnNqIwLgFhThLlDvGlDhIiKhLgAdDdFsGsVpSmAdKgNc...
YEHVTRDLNPEDFWEIIGELGDGAFGKVYKAQNKETSVLAAAKVIDTKSEEELEDYMVEIDILASCDHPNIVKLLDAFYYENNLWILIEFCAGGAVDAVMLELERPLTESQIQVVCKQTLDALNYLHDNKIIHRDLKAGNILFTLDGDIKLADFGVSAKNTRTIQRRDSFIGTPYWMAPEVVMCETSKDRPYDYKADVWSLGITLIEMAEIEPPHHELNPMRVLLKIAKSEPPTLAQPSRWSSNFKDFLKKCLEKNVDARWTTSQLLQHPFVTVDSNKPIRELIAEAK
2JFL_3_k12
1
-7.5
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753
Q09472
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
QdPaSaTqAvNvGvGsFfPfSwVkVfVfTfAwVkTfAkTwTwSlIqSgPrDgIvEvSsTvWvKvGcLlLqAvGvEaSfGsIkHaAfLaEpDdEpFvVcTvKvWvDvLfAlVaKgImGfGgHwLtKpDdPqVlDcSvHvMpGdRpLvDcMvRpRlMaSaYrVlQqRsMvGlKvLvLqGlGvQvLrWcEvSrAnGvSvPdEdVdDdPqDqRqFeAeVeVeVeGeTeGaLcGaGrAcEvRlIvVvEvSqYvDpLvMcNvAvGpGnPdRvKsVrSdPpLsAsVvQlMhIpMdPrNlGnAnAqAvVsIsGcLvQvLsGrAhRnAl...
QPSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVTKWDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPEVDPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAAVIGLQLGARAGVMTPVSACSSGSEAIAHAWRQIVMGDADVAVCGGVEGPIEALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEEHAKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSPADIDHVNAHGTATPIGDAAE...
5W2O_2_k12
0
-2.6
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s78
P37582
[CH2][Branch1][=N][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OS(O)(O)CCCNC1CCCCC1
MdSvDvNvIvRqRqSfMdPfLaFaPfIvGvIvVlMcQvLvTlEvLdSdApRvQvIlRvYvYcEvEvNvGvLlIaFpPfAdRaTdEpGvNrRtRtLtFgSgFnHvDsVsDvKlLsLnEvIvKsHvLvIvEvQvGpVdNdMpAvGrIsKvQvIvLsAvKvAvEvAvEd
MSDNIRRSMPLFPIGIVMQLTELSARQIRYYEENGLIFPARTEGNRRLFSFHDVDKLLEIKHLIEQGVNMAGIKQILAKAEAE
4R4E_1_k12
0
-4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
P10372
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
QdVkQaLkQaEkSdGaPaGaLeVdKePaSqEaTkLdSkLmTkCiTaViSdGdFdSdLpTfSfYkIkVkDwWkIwRwQdPaPvGpKgGdLiEdWtIaGwViIaWdArGvGfSdTiGdYgNdScAvLlRvSpRqVwSdIkTgKdDdTpSdKpNrQmFiSmLiKmLgSgSrVdTdAqAvDpTfAtVwYmYkCmAaSmAwAgYdYhSdYpYvNdYtDdGtFrApYgWmGhQpGtThLgVyTgVhShSpAdSaTwKdGaPwSdVkFdPkLqAaPwSeSvKvSqTdSdGdGqTkAgAkLiGwCiLkVtKwDfYtFdPdEdPdVkTd...
QVQLQESGPGLVKPSETLSLTCTVSGFSLTSYIVDWIRQPPGKGLEWIGVIWAGGSTGYNSALRSRVSITKDTSKNQFSLKLSSVTAADTAVYYCASAAYYSYYNYDGFAYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDVVMTQSPLSLPVTLGQPASISCKSSQSLLYTDGKTYLYWFLQRPGQSPRRLIYLVSKLDSGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCLQ...
4JN1_1_k12
0
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6613
P60005
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CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O
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2ZSE_3_k12
2
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447315
P70206
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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3C2X_2_k12
2
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5232593
A3M846
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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IEDLDLYATSRERRFRLFASIECEGQLFMTPYDFILAVTTDEPKVAKWKSLSKQELNQMLAETPPVWKGSSKLFRNLKEKGVISYTEYLFLLCILTKPHAGFRIAFNMFDTDGNEMVDKKEFLVLQEIFRKKNEKREIKGDEEKRAMLRLQLYGYLVTDTTLLVHFFGKKGKAELNFEDFYRFMDNLQTEVLEIEFLSYSNGMNTISEEDFAHILLRYTNVENTSVFLENVRYSIPEEKGITFDEFRSFFQFLNNLEDFAIALNMYNFASRSIGQDEFKRAVYVATGLKFSPHLVNTVFKIFDVDKDDQLSYKEFIGIMK...
6AGI_1_k12
0
-2.5
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s842
P50120
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH1][=CH1][CH0][=Branch1][Ring1][=CH1][CH3][CH3][CH3][C@@H1][C@][Branch1][C][CH3][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Ring1][Branch2][CH3]
CC=C(C)C=CC=C(C)C=C[C@H]1[C@H](C)CCCC1(C)C
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TRDQNGTWEMESNENFEGYMKALDIDFATRKIAVRLTQTLVIDQDGDNFKWKTTSTFRNYDVDFTVGVEFDEYTKSLDNRHVKALVTWEGDVLVCVQKGEKENRGWKKWIEGDKLYLELTCGDQVCRQVFKKKTRDQNGTWEMESNENFEGYMKALDIDFATRKIAVRLTQTLVIDQDGDNFKWKTTSTFRNYDVDFTVGVEFDEYTKSLDNRHVKALVTWEGDVLVCVQKGEKENRGWKKWIEGDKLYLELTCGDQVCRQVFKKK
6MKV_2_k12
1
-9
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753
Q9ESU6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5UHV_1_k12
0
-3
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s750
Q9Z2X8
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CCOC(=O)CN(C)C1NC(CC)=CC(CC)N1
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GRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCDPETGECL
8Q1R_1_k12
0
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s633
P01008
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ADEIGDAAKKLGDASYAFAKEVDWNNGIFLQAPGKLQPLEALKAIDKMIVMGAAADPKLLKAAAEAHHKAIGSVSGPNGVTSRADWDSVNAALGRVIASVPENMVMDVYDSVSKITDPKVPAYMKSLVNGADAEKAYEGFLAFKDVVKKSQ
2X20_2_k12
2
-6.3
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s601
Q9HKI3
[NH0][Branch1][C][H][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][C@H1][CH0][=Branch1][=Branch1][=CH0][Ring1][O][OH0][H][C@H1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH2][NH0][Ring1][N][H]
NC[C@@H]1CN[C@H]2N[C@@H](N)NC(O)=C12
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RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLKQSEEGVTFKMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGQGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILG...
2PWV_2_k12
2
-6.9
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753
Q06187
[CH1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2ZRA_1_k12
0
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s573
P36217
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][C@H1][Branch1][C][CH3][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring2][Ring1][Ring1]
C[C@H](O)CCO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O
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1REE_2_k12
2
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867
P55055
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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6VPI_1_k12
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8189
P11838
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
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7QM9_3_k12
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P34971
[CH1][=Branch1][C][=OH0][OH0][H]
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7ATD_1_k12
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753
O75469
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7AXK_2_k12
0
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s1049
P40950
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C1=CC(C2NN(C3CCNCC3)C=C2c2ccc3c4[nH][nH]cc-4cc3c2)=CCN1
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3PSD_1_k12
1
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702
P24941
[CH2][Branch1][C][CH3][OH0][H]
CCO
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6TN6_3_k12
0
-2
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176
P29016
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MASKRALVILAKGAEEMETVIPVDVVRRAGIKVTVAGLAGKDPVQCSRDVVICPDASLEDAKKEGPYDVVVLPGGNLGAQNLSESAAVKEILKEQENRKGLIAAICAGPTALLAHEIGFGSKVTTHPLAKDKMMNGGHYTYSENRVEKDGLILTSRGPGTSFEFALAIVEALNGKEVAAQVKAPLVLKD
4S0Z_1_k12
0
-2.8
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s558
P16099
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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2TMD_2_k12
1
-9.1
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s29
P51857
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1...
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5HT5_2_k12
1
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284
Q92876
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3AL3_1_k12
0
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s729
P11609
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5TW5_3_k12
1
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s201
P02945
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH2][CH1][=CH0][Branch1][C][CH3][CH1][=CH2][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@][Ring1][#Branch1][Branch1][C][CH3][CH3]
C=CC(C)=CCC=C(C)C=CC1=C(C)CCCC1(C)C
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1AP9_1_k12
1
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439276
P01556
[CH2][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H]
O=P(O)(O)OC[C@@H](O)CO
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4NAE_1_k12
2
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444655
P00327
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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2AYW_2_k12
0
-3.3
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446996
P00431
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2ZX3_1_k12
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156612861
O26232
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7AXR_1_k12
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8200
P11838
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5RC6_4_k12
0
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811
Q04778
[CH0][=Branch1][C][=CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
C=C(CC(=O)O)C(=O)O
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7W06_1_k12
2
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679
P25043
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3ACJ_1_k12
0
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447053
P06276
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6ESY_3_k12
0
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445395
O75469
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3FJ6_1_k12
1
-12.1
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s210
P23724
[CH0][Branch2][Ring2][P][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][Branch2][Ring2][Ring2][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][C][CH2][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][#Branch2][CH2][CH2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH3][=OH0][=Branch1][C]...
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NNN)C(=O)N[C@@H](C)C(=O)N[C@H](CCS(C)(=O)=O)Cc1ccc(CN)cc1
TdTkIkAkGkLaVdFaQdDfGwViIkLiGkAaDfTaRfAdTdNdDvSlVdVtApDtKqSgChEdKqIwHdFdIqAfPqKfIkYiCkCgGkAdGwVdApAvDlAqEhAvVlTsQvLvInGsSvNvIqEvLvHvScLvYvTvSvRfEgPgRdVqVvSsAsLlQvMsLsKlQvHvLlFlKvYvQqGlHpIsGaAiYkLmIwVmAwGgVqDgPpTvGgStHfLiFkSiIaHgAsHnGrSdTmDdVgGdYrYmLaSmLdGdSqGlSrLvAqAlMvAvVlLcEvSvHdWdKdQyDnLdTdKpEvEvArIvKvLsAnSlDnAsIlQv...
TTIAGLVFQDGVILGADTRATNDSVVADKSCEKIHFIAPKIYCCGAGVAADAEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICDIQEESDPSSINGGIVVAMTGKDCVAIACDLRLGSQSLGVSNKFEKIFHYGHVFLGITGLATDVTTLNEMFRYKTNLYKLKEERAIEPETFTQLVSSSL...
6HV5_1_k12
1
-9
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7156966
P0C0Y9
[C@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH3]
CCCC[C@H](O)[C@H](O)CO
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ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFYTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGING
1YF6_5_k12
0
-3.7
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s186
Q24SP6
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][S][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][Ring2][Ring1][N]
CCCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O
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MDPETVRIALGLEERTAAWLTELDELGPPAEPVRLPRGEEARDLLRRLEVPELDAEEIVAAAPDPDRDPALWWLLERTHHAIVRHMGDHRAKPRGGPPLPYEGGAAARYFHVYVFLATVPAVRRFHAERGIPDEVGWETLTQLGELVAIHRRKYGQGGMNMQWWTTYHLRGILYRLGRLQFSLATGKDGTPHLGLHVPEWGGPLLPKAYDESLHRARPFFDRHFPEHGARVAWGSSWMLDPQLEEYLTEDSNIIQLARFWTLTDSAPEPGNADGDSSILEFVFRYNGQPLDELPQRSSLERAVIAHLKAGRHWHMRTGFV...
4Q38_1_k12
2
-6.8
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149747430
P00698
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CC=C(C)CCC=C(C)C=CC1=C(C)CCCC1(C)C
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3OAX_7_k12
1
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8146
A4VNZ7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCO
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6QPT_1_k12
0
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s665
Q76LV2
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CSC1NC(C)NC(N)N1
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2YEJ_2_k12
2
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P30376
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OCC(O)CO
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8146
A0A0H3JRU9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCO
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5E9N_2_k12
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28557
Q838S2
[CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][Ring2][Ring1][C]
C1COCCOCCOCCOCCOCCO1
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6BTZ_1_k12
0
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174
P02699
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4B9Y_2_k12
0
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753
P0C0Y9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2HHK_3_k12
0
-3.8
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174
P09147
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6ISE_2_k12
0
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10614514
P29475
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C[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
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1G9H_3_k12
1
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753
P23930
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4DOD_2_k12
0
-2.9
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s173
P08235
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CC1NOC(COc2cccc(F)c2F)=C1c1ccc(CNS(=O)(=O)C2(C)CC2)cc1
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5L7G_2_k12
1
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174
Q9SU56
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7SCF_1_k12
0
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5226
P01746
[CH2][NH0][Branch1][C][H][CH2][CH2][CH0][=CH0][Ring1][#Branch1][CH1][=CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][N]
NS(=O)(=O)c1ccc2c(c1)CNCC2
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1HNN_2_k12
1
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s595
P0C0Y9
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COC(C)(C)C(=O)C=C[C@@H](C)CCC=C(C)CCCC(C)=CC=CC=C(C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)C
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3DTR_5_k12
1
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9836977
P58154
[CH2][Branch1][O][OH0][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][=OH0][CH2][C@@H1][Branch1][C][CH3][NH0][Branch1][C][CH3][CH3]
C[C@H](CCOC(=O)N(C)C)N(C)C
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3ZDG_1_k12
2
-5.5
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679
P25321
[OH0][=S@@][Branch1][C][CH3][CH3]
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9DCG_1_k12
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s712
O60885
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7EIK_1_k12
1
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8117
P27250
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7BU3_2_k12
0
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174
P0DTD1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2HJO_1_k12
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Q7NDN8
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867
Q9HYF1
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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8117
Q9LE81
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6LCG_1_k12
0
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162884050
Q8DIQ1
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6JLJ_3_k12
1
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176
P0DTC1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MQIELVPCLKDNYAYILHDEDTGTVGVVDPSEAEPIIDSLKRSGRNLTYILNTHHHYDHTGGNLELKDRYGAKVIGSAMDKDRIPGIDMALKDGDKWMFAGHEVHVMDTPGHTKGHISLYFPGSRAIFTGDTMFSLSCGKLFEGTPKQMLASLQKITSLPDDTSIYCGHEYTLSNSKFALSLEPNNEVLQSYAAHVAELRSKKLPTIPTTVKMEKACNPFLRSSNTDIRRALRIPEAADEAEALGIIRKAKDDF
1XM8_2_k12
0
-3.5
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767
P00720
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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MNIFEMLRIDEGLRLKIYKDCEGYYTIGIGHLLTKSPDLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINEVFQMGVTGVAGFTNVLRMLQQKRWDEAAVNLAKSRWYNQCPDRAKRVITTFRTGTWDAYK
3GUI_1_k12
0
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134780543
P04191
[C@H1][Branch2][Ring1][=Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][Branch1][#C][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2...
CCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
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VKIFNTQDVQDFLRVASGLEQEGGNPRVKQIIHRVLSDLYKAIEDLNITSDEYWAGVAYLNQLGANQEAGLLSPGLGFDHYLDMRMDAEDAALGIENATPRTIEGPLYVAGAPESVGYARMDDGSDPNGHTLILHGTIFDADGKPLPNAKVEIWHANTKGFYSHFDPTGEQQAFNMRRSIITDENGQYRVRTILPAGYGCPPEGPTQQLLNQLGRHGNRPAHIHYFVSADGHRKLTTQINVAGDPYTYDDFAYATREGLVVDAVEHTDPEAIKANDVEGPFAEMVFDLKLTRLVDGVDNQVVDRPRLAVVKIFNTQDVQD...
1DMH_1_k12
2
-6.3
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8200
P23903
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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SYVFADEFDGPAGSAPSAAKWTIAKARETIQDPTYWEQPGRIGQYRNDRRNVFLDGKSNLVIRAAKDGDTYYSAKLASVWEGGAGHTWEARIKFNCLTAGAWPAFWLGNTGEGELDIIEWYGNGSWPSATTVHAKSNGGEWKTHNIAVDNGWHRWRTQWDAEGARFWLDYTDGAQPYFEVAASSLPDWPFDQPGYTMFVVLNLAVAGSGGGDPSGGTYPADMLVDWVRVW
3RQ0_2_k12
0
-3.7
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174
P04963
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2CIX_3_k12
0
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